methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate

C24H20O12 — CID 11092314

IUPACmethyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate
SMILESCOC(=O)c1cc(OC(C)=O)c(C2OC(=O)c3c(OC(C)=O)cc(OC(C)=O)cc32)c(OC(C)=O)c1
InChIInChI=1S/C24H20O12/c1-10(25)32-15-8-16-20(19(9-15)35-13(4)28)24(30)36-22(16)21-17(33-11(2)26)6-14(23(29)31-5)7-18(21)34-12(3)27/h6-9,22H,1-5H3
InChIKeyWPGYZLKVYNUELS-UHFFFAOYSA-N
MW500.41 g/mol
LogP2.43
Rot. Bonds6

About methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate

methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate (PubChem CID 11092314) has the molecular formula C24H20O12 and a molecular weight of 500.41 g/mol. Its IUPAC name is methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate
PubChem CID11092314
Molecular FormulaC24H20O12
Molecular Weight500.41 g/mol
Exact Mass500.10
IUPAC Namemethyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate
SMILESCOC(=O)c1cc(OC(C)=O)c(C2OC(=O)c3c(OC(C)=O)cc(OC(C)=O)cc32)c(OC(C)=O)c1
InChIInChI=1S/C24H20O12/c1-10(25)32-15-8-16-20(19(9-15)35-13(4)28)24(30)36-22(16)21-17(33-11(2)26)6-14(23(29)31-5)7-18(21)34-12(3)27/h6-9,22H,1-5H3
InChIKeyWPGYZLKVYNUELS-UHFFFAOYSA-N
XLogP2.43
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3,5-dimethoxybenzoate
CID 5324642
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250
methyl 3-acetyloxybenzoate
CID 577969
methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
CID 1190050
methyl 4-acetyloxy-5-fluoro-7-methylnaphthalene-2-carboxylate
CID 67309506
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 20571343

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate?
The IUPAC name of methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate (CID 11092314) is methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate.
What is the SMILES notation for methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate?
The canonical SMILES for methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate is COC(=O)c1cc(OC(C)=O)c(C2OC(=O)c3c(OC(C)=O)cc(OC(C)=O)cc32)c(OC(C)=O)c1.
What is the InChIKey of methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate?
The InChIKey is WPGYZLKVYNUELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O12/c1-10(25)32-15-8-16-20(19(9-15)35-13(4)28)24(30)36-22(16)21-17(33-11(2)26)6-14(23(29)31-5)7-18(21)34-12(3)27/h6-9,22H,1-5H3.
What are the key properties of methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate?
methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate has a molecular weight of 500.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-diacetyloxy-4-(4,6-diacetyloxy-3-oxo-1H-2-benzofuran-1-yl)benzoate is sourced from PubChem (CID 11092314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).